[Wien] Help with understanding the case.irrep output
iaki island
iakovos.island at gmail.com
Wed Apr 3 19:55:08 CEST 2013
Dear Prof. Blaha and other wien2k users,
I am trying to understand the output from my "x irrep" operation and "x
irrepso."
What I am trying to do is look for changes in how the symmetry properties
of the bands changes as a function of spin-orbit coupling.
The user guide states "This program determines the irreducible
representation for each eigenvalue and all your k-points. It is in
particular usefull to analyse energy bands and their connectivity. "
This sounds great but I am having trouble understanding the output. For
example, I may see in the case.irrep file:
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
1 0.000000 0.000000 1.000000 # k number, k-vector
D4h 16 10 # pnt-grp, no symm.ops, no classes
E
46
2C4
35 44
C2
32
2C2`
1 18
2C2"
7 13
I
3
2IC4
5 14
IC2
17
2IC2`
31 48
2IC2"
36 42
62
1 2 -5.121942 -6 1 0 0 0 0 0 0
2 2 -5.121942 -6 1 0 0 0 0 0 0
3 2 -3.970151 -6 1 0 0 0 0 0 0
4 2 -3.970151 -6 1 0 0 0 0 0 0
....................
The first two lines are clear. Next line (from "E onwards") the output
describes the symmetry operation itself, and then lists numbers - I assume
these a band numbers. What does this mean? The Band "46" is invariant under
operation "E"? Note all bands are invariant under operation "E".
Then going down, there is a list of 11 columns. What do each of these
values correspond to? I have of course consulted the userguide and searched
the mailing list.
Thanks in advance for your help,
II
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